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ACROSORGANICS-ZINC02041101

 MMsINC code: MMs00012738
Type: Neutral
Formula: C10H20O2
SMILES:   OC(CCCC(CC=O)C)(C)C
InChI:   InChI=1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.59264  SlogP: 2.1527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113922  Sterimol/B1: 2.0624  Sterimol/B2: 2.78829  Sterimol/B3: 3.80675
  Sterimol/B4: 4.78643  Sterimol/L: 13.5029 
 
 Surface and Volume Properties
  Accessible surface: 413.958  Positive charged surface: 291.175  Negative charged surface: 122.782  Volume: 196.25
  Hydrophobic surface: 258.233  Hydrophilic surface: 155.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.